(E)-but-2-enedioic acid; 1-[4-(diphenylmethyl)piperidin-1-yl]-N-octyl-methanimine; hydrate

Systemtic Name: (E)-but-2-enedioic acid; 1-[4-(diphenylmethyl)piperidin-1-yl]-N-octyl-methanimine; hydrate Openeye Name: 1-(4-benzhydryl-1-piperidyl)-N-octyl-methanimine; fumaric acid; hydrate CAS Name: (E)-2-butenedioic acid; 1-[4-(diphenylmethyl)-1-piperidinyl]-N-octylmethanimine; hydrate IUPAC Name: 1-(4-benzhydrylpiperidin-1-yl)-N-octylmethanimine; (E)-but-2-enedioic acid; hydrate Traditional Name: (4-benzhydrylpiperidino)methylene-octyl-amine; fumaric acid; hydrate Formula: C31H44N2O5 MolecularWeight: 524.69146

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCN=CN1CCC(CC1)C(C2=CC=CC=C2)C3=CC=CC=C3.C(=CC(=O)O)C(=O)O.O

Isomeric SMILES

CCCCCCCCN=CN1CCC(CC1)C(C2=CC=CC=C2)C3=CC=CC=C3.C(=C/C(=O)O)\C(=O)O.O

InChI

InChI=1S/C27H38N2.C4H4O4.H2O/c1-2-3-4-5-6-13-20-28-23-29-21-18-26(19-22-29)27(24-14-9-7-10-15-24)25-16-11-8-12-17-25;5-3(6)1-2-4(7)8;/h7-12,14-17,23,26-27H,2-6,13,18-22H2,1H3;1-2H,(H,5,6)(H,7,8);1H2/b;2-1+;